(2S,4R)-1-[(2R)-2-[3-[[(3R,5S)-1-[(2R)-3,3-dimethyl-2-[3-[[(3R,5S)-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-5-[[(1S)-1-[4-(1,3-oxazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]butanoyl]-5-[[(1S)-1-[4-(1,3-oxazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2,4-oxadiazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C75H87N13O14S — CID 146339774

IUPAC(2S,4R)-1-[(2R)-2-[3-[[(3R,5S)-1-[(2R)-3,3-dimethyl-2-[3-[[(3R,5S)-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-5-[[(1S)-1-[4-(1,3-oxazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]butanoyl]-5-[[(1S)-1-[4-(1,3-oxazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2,4-oxadiazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCc1cc([C@H](C(=O)N2C[C@H](OCc3cc([C@H](C(=O)N4C[C@H](OCc5noc([C@H](C(=O)N6C[C@H](O)C[C@H]6C(=O)NCc6ccc(-c7scnc7C)cc6)C(C)C)n5)C[C@H]4C(=O)N[C@@H](C)c4ccc(-c5cnco5)cc4)C(C)(C)C)on3)C[C@H]2C(=O)N[C@@H](C)c2ccc(-c3cnco3)cc2)C(C)C)on1
InChIInChI=1S/C75H87N13O14S/c1-40(2)64(59-24-42(5)83-100-59)72(93)87-33-54(27-57(87)69(91)80-43(6)47-16-20-49(21-17-47)61-30-76-37-98-61)96-35-52-25-60(101-84-52)66(75(9,10)11)74(95)88-34-55(28-58(88)70(92)81-44(7)48-18-22-50(23-19-48)62-31-77-38-99-62)97-36-63-82-71(102-85-63)65(41(3)4)73(94)86-32-53(89)26-56(86)68(90)78-29-46-12-14-51(15-13-46)67-45(8)79-39-103-67/h12-25,30-31,37-41,43-44,53-58,64-66,89H,26-29,32-36H2,1-11H3,(H,78,90)(H,80,91)(H,81,92)/t43-,44-,53+,54+,55+,56-,57-,58-,64+,65+,66+/m0/s1
InChIKeyWSHXQLOEAUQXMT-KQFMOHQKSA-N
MW1426.66 g/mol
LogP10.11
Rot. Bonds26

About (2S,4R)-1-[(2R)-2-[3-[[(3R,5S)-1-[(2R)-3,3-dimethyl-2-[3-[[(3R,5S)-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-5-[[(1S)-1-[4-(1,3-oxazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]butanoyl]-5-[[(1S)-1-[4-(1,3-oxazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2,4-oxadiazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2R)-2-[3-[[(3R,5S)-1-[(2R)-3,3-dimethyl-2-[3-[[(3R,5S)-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-5-[[(1S)-1-[4-(1,3-oxazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]butanoyl]-5-[[(1S)-1-[4-(1,3-oxazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2,4-oxadiazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 146339774) has the molecular formula C75H87N13O14S and a molecular weight of 1426.66 g/mol. Its IUPAC name is (2S,4R)-1-[(2R)-2-[3-[[(3R,5S)-1-[(2R)-3,3-dimethyl-2-[3-[[(3R,5S)-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-5-[[(1S)-1-[4-(1,3-oxazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]butanoyl]-5-[[(1S)-1-[4-(1,3-oxazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2,4-oxadiazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[(2R)-2-[3-[[(3R,5S)-1-[(2R)-3,3-dimethyl-2-[3-[[(3R,5S)-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-5-[[(1S)-1-[4-(1,3-oxazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]butanoyl]-5-[[(1S)-1-[4-(1,3-oxazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2,4-oxadiazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
PubChem CID146339774
Molecular FormulaC75H87N13O14S
Molecular Weight1426.66 g/mol
Exact Mass1425.62
IUPAC Name(2S,4R)-1-[(2R)-2-[3-[[(3R,5S)-1-[(2R)-3,3-dimethyl-2-[3-[[(3R,5S)-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-5-[[(1S)-1-[4-(1,3-oxazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]butanoyl]-5-[[(1S)-1-[4-(1,3-oxazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2,4-oxadiazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCc1cc([C@H](C(=O)N2C[C@H](OCc3cc([C@H](C(=O)N4C[C@H](OCc5noc([C@H](C(=O)N6C[C@H](O)C[C@H]6C(=O)NCc6ccc(-c7scnc7C)cc6)C(C)C)n5)C[C@H]4C(=O)N[C@@H](C)c4ccc(-c5cnco5)cc4)C(C)(C)C)on3)C[C@H]2C(=O)N[C@@H](C)c2ccc(-c3cnco3)cc2)C(C)C)on1
InChIInChI=1S/C75H87N13O14S/c1-40(2)64(59-24-42(5)83-100-59)72(93)87-33-54(27-57(87)69(91)80-43(6)47-16-20-49(21-17-47)61-30-76-37-98-61)96-35-52-25-60(101-84-52)66(75(9,10)11)74(95)88-34-55(28-58(88)70(92)81-44(7)48-18-22-50(23-19-48)62-31-77-38-99-62)97-36-63-82-71(102-85-63)65(41(3)4)73(94)86-32-53(89)26-56(86)68(90)78-29-46-12-14-51(15-13-46)67-45(8)79-39-103-67/h12-25,30-31,37-41,43-44,53-58,64-66,89H,26-29,32-36H2,1-11H3,(H,78,90)(H,80,91)(H,81,92)/t43-,44-,53+,54+,55+,56-,57-,58-,64+,65+,66+/m0/s1
InChIKeyWSHXQLOEAUQXMT-KQFMOHQKSA-N
XLogP10.11
TPSA342.85 Ų
H-Bond Donors4
H-Bond Acceptors22
Rotatable Bonds26
Heavy Atoms103
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001426.66
LogP ≤ 510.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1022

Analyze (2S,4R)-1-[(2R)-2-[3-[[(3R,5S)-1-[(2R)-3,3-dimethyl-2-[3-[[(3R,5S)-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-5-[[(1S)-1-[4-(1,3-oxazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]butanoyl]-5-[[(1S)-1-[4-(1,3-oxazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2,4-oxadiazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2R)-2-[3-[[(3R,5S)-1-[(2R)-3,3-dimethyl-2-[3-[[(3R,5S)-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-5-[[(1S)-1-[4-(1,3-oxazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]butanoyl]-5-[[(1S)-1-[4-(1,3-oxazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2,4-oxadiazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[(2R)-2-[3-[[(3R,5S)-1-[(2R)-3,3-dimethyl-2-[3-[[(3R,5S)-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-5-[[(1S)-1-[4-(1,3-oxazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]butanoyl]-5-[[(1S)-1-[4-(1,3-oxazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2,4-oxadiazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 146339774) is (2S,4R)-1-[(2R)-2-[3-[[(3R,5S)-1-[(2R)-3,3-dimethyl-2-[3-[[(3R,5S)-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-5-[[(1S)-1-[4-(1,3-oxazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]butanoyl]-5-[[(1S)-1-[4-(1,3-oxazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2,4-oxadiazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[(2R)-2-[3-[[(3R,5S)-1-[(2R)-3,3-dimethyl-2-[3-[[(3R,5S)-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-5-[[(1S)-1-[4-(1,3-oxazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]butanoyl]-5-[[(1S)-1-[4-(1,3-oxazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2,4-oxadiazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[(2R)-2-[3-[[(3R,5S)-1-[(2R)-3,3-dimethyl-2-[3-[[(3R,5S)-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-5-[[(1S)-1-[4-(1,3-oxazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]butanoyl]-5-[[(1S)-1-[4-(1,3-oxazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2,4-oxadiazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is Cc1cc([C@H](C(=O)N2C[C@H](OCc3cc([C@H](C(=O)N4C[C@H](OCc5noc([C@H](C(=O)N6C[C@H](O)C[C@H]6C(=O)NCc6ccc(-c7scnc7C)cc6)C(C)C)n5)C[C@H]4C(=O)N[C@@H](C)c4ccc(-c5cnco5)cc4)C(C)(C)C)on3)C[C@H]2C(=O)N[C@@H](C)c2ccc(-c3cnco3)cc2)C(C)C)on1.
What is the InChIKey of (2S,4R)-1-[(2R)-2-[3-[[(3R,5S)-1-[(2R)-3,3-dimethyl-2-[3-[[(3R,5S)-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-5-[[(1S)-1-[4-(1,3-oxazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]butanoyl]-5-[[(1S)-1-[4-(1,3-oxazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2,4-oxadiazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is WSHXQLOEAUQXMT-KQFMOHQKSA-N. The full InChI is InChI=1S/C75H87N13O14S/c1-40(2)64(59-24-42(5)83-100-59)72(93)87-33-54(27-57(87)69(91)80-43(6)47-16-20-49(21-17-47)61-30-76-37-98-61)96-35-52-25-60(101-84-52)66(75(9,10)11)74(95)88-34-55(28-58(88)70(92)81-44(7)48-18-22-50(23-19-48)62-31-77-38-99-62)97-36-63-82-71(102-85-63)65(41(3)4)73(94)86-32-53(89)26-56(86)68(90)78-29-46-12-14-51(15-13-46)67-45(8)79-39-103-67/h12-25,30-31,37-41,43-44,53-58,64-66,89H,26-29,32-36H2,1-11H3,(H,78,90)(H,80,91)(H,81,92)/t43-,44-,53+,54+,55+,56-,57-,58-,64+,65+,66+/m0/s1.
What are the key properties of (2S,4R)-1-[(2R)-2-[3-[[(3R,5S)-1-[(2R)-3,3-dimethyl-2-[3-[[(3R,5S)-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-5-[[(1S)-1-[4-(1,3-oxazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]butanoyl]-5-[[(1S)-1-[4-(1,3-oxazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2,4-oxadiazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
(2S,4R)-1-[(2R)-2-[3-[[(3R,5S)-1-[(2R)-3,3-dimethyl-2-[3-[[(3R,5S)-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-5-[[(1S)-1-[4-(1,3-oxazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]butanoyl]-5-[[(1S)-1-[4-(1,3-oxazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2,4-oxadiazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 1426.66 g/mol, XLogP of 10.11, 26 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(2R)-2-[3-[[(3R,5S)-1-[(2R)-3,3-dimethyl-2-[3-[[(3R,5S)-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-5-[[(1S)-1-[4-(1,3-oxazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]butanoyl]-5-[[(1S)-1-[4-(1,3-oxazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2,4-oxadiazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 146339774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).